tetrachloromethane
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
thiophenol
toluene
trans 14 dimethylcyclohexane
triacetyl glycerol
tribromomethane
trichloroethene
trichloromethane
triethyl phosphate
triethylamine
trimethoxy methane
trimethoxymethylbenzene
trimethyl phosphate
trimethylamine
undecan 2 one

carbon tetrachloride
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
benzenethiol
toluene
1,4-dimethylcyclohexane
3-acetyl-3,4-dihydroxy-4-(hydroxymethyl)hexane-2,5-dione
bromoform
1,1,2-trichloroethylene
chloroform
triethyl phosphate
N,N-diethylethanamine
trimethoxymethane
trimethoxymethylbenzene
trimethyl phosphate
N,N-dimethylmethanamine
undecan-2-one

Table 4 shows mean solvent accessible surface areas and volumes from simulations of the molecules in the test set.
TABLE 4:: Solvent accessible surface areas and volumes (angstrom units).
SASA

SAV

193.6 ± 0.1
274.7 ± 0.4
240.9 ± 0.1
217.4 ± 0.1
300.3 ± 0.2
220.0 ± 0.1
248.8 ± 0.1
82.5 ± 0.0
211.5 ± 0.1
222.3 ± 0.1
232.2 ± 0.2
206.2 ± 0.1
231.6 ± 0.1
312.0 ± 0.3
199.3 ± 0.1
223.6 ± 0.2
247.3 ± 0.2
159.2 ± 0.1
156.7 ± 0.1
252.6 ± 0.2
257.4 ± 0.2
156.0 ± 0.1
215.6 ± 0.1
277.9 ± 0.3
237.8 ± 0.1
215.2 ± 0.1
202.9 ± 0.1
129.7 ± 0.1
263.5 ± 0.2
105.7 ± 0.0
233.4 ± 0.1
203.2 ± 0.1
233.9 ± 0.1
211.5 ± 0.1
195.9 ± 0.1
238.1 ± 0.1
208.4 ± 0.1

234.8 ± 0.1
364.6 ± 0.2
307.3 ± 0.2
272.0 ± 0.1
396.7 ± 0.2
279.0 ± 0.1
323.5 ± 0.1
69.6 ± 0.0
266.0 ± 0.1
283.1 ± 0.1
286.4 ± 0.1
253.8 ± 0.1
294.2 ± 0.1
408.3 ± 0.2
242.0 ± 0.1
284.9 ± 0.2
324.3 ± 0.2
179.7 ± 0.1
173.7 ± 0.1
321.3 ± 0.1
343.8 ± 0.2
174.7 ± 0.1
266.4 ± 0.1
359.0 ± 0.2
306.3 ± 0.1
264.8 ± 0.1
247.7 ± 0.1
136.5 ± 0.1
349.0 ± 0.2
102.2 ± 0.0
287.8 ± 0.1
247.4 ± 0.1
300.3 ± 0.2
265.9 ± 0.1
232.4 ± 0.1
302.4 ± 0.1
255.7 ± 0.1
18


